2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

C189H181N15O20S — CID 158125111

IUPAC2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCCCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCN3CCOCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(CN)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(N)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccs3)cc12.Cc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)o1
InChIInChI=1S/C33H31N3O3.C32H29N3O3.C32H34N2O3.C31H33N3O4.C31H28N2O4.C30H26N2O3S/c1-21-22(2)36(20-23-10-12-26(13-11-23)28-8-3-4-9-29(28)33(38)39)31-15-14-27(17-30(21)31)32(37)35-19-25-7-5-6-24(16-25)18-34;1-20-21(2)35(19-22-10-12-24(13-11-22)27-8-3-4-9-28(27)32(37)38)30-15-14-25(17-29(20)30)31(36)34-18-23-6-5-7-26(33)16-23;1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23;1-21-22(2)34(20-23-7-9-24(10-8-23)26-5-3-4-6-27(26)31(36)37)29-12-11-25(19-28(21)29)30(35)32-13-14-33-15-17-38-18-16-33;1-19-8-14-25(37-19)17-32-30(34)24-13-15-29-28(16-24)20(2)21(3)33(29)18-22-9-11-23(12-10-22)26-6-4-5-7-27(26)31(35)36;1-19-20(2)32(18-21-9-11-22(12-10-21)25-7-3-4-8-26(25)30(34)35)28-14-13-23(16-27(19)28)29(33)31-17-24-6-5-15-36-24/h3-17H,18-20,34H2,1-2H3,(H,35,37)(H,38,39);3-17H,18-19,33H2,1-2H3,(H,34,36)(H,37,38);6-7,10-18,23H,3-5,8-9,19-20H2,1-2H3,(H,33,35)(H,36,37);3-12,19H,13-18,20H2,1-2H3,(H,32,35)(H,36,37);4-16H,17-18H2,1-3H3,(H,32,34)(H,35,36);3-16H,17-18H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyFSBNCHDCQIGLNP-UHFFFAOYSA-N
MW3014.68 g/mol
LogP37.13
Rot. Bonds44

About 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 158125111) has the molecular formula C189H181N15O20S and a molecular weight of 3014.68 g/mol. Its IUPAC name is 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID158125111
Molecular FormulaC189H181N15O20S
Molecular Weight3014.68 g/mol
Exact Mass3012.33
IUPAC Name2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCCCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCN3CCOCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(CN)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(N)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccs3)cc12.Cc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)o1
InChIInChI=1S/C33H31N3O3.C32H29N3O3.C32H34N2O3.C31H33N3O4.C31H28N2O4.C30H26N2O3S/c1-21-22(2)36(20-23-10-12-26(13-11-23)28-8-3-4-9-29(28)33(38)39)31-15-14-27(17-30(21)31)32(37)35-19-25-7-5-6-24(16-25)18-34;1-20-21(2)35(19-22-10-12-24(13-11-22)27-8-3-4-9-28(27)32(37)38)30-15-14-25(17-29(20)30)31(36)34-18-23-6-5-7-26(33)16-23;1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23;1-21-22(2)34(20-23-7-9-24(10-8-23)26-5-3-4-6-27(26)31(36)37)29-12-11-25(19-28(21)29)30(35)32-13-14-33-15-17-38-18-16-33;1-19-8-14-25(37-19)17-32-30(34)24-13-15-29-28(16-24)20(2)21(3)33(29)18-22-9-11-23(12-10-22)26-6-4-5-7-27(26)31(35)36;1-19-20(2)32(18-21-9-11-22(12-10-21)25-7-3-4-8-26(25)30(34)35)28-14-13-23(16-27(19)28)29(33)31-17-24-6-5-15-36-24/h3-17H,18-20,34H2,1-2H3,(H,35,37)(H,38,39);3-17H,18-19,33H2,1-2H3,(H,34,36)(H,37,38);6-7,10-18,23H,3-5,8-9,19-20H2,1-2H3,(H,33,35)(H,36,37);3-12,19H,13-18,20H2,1-2H3,(H,32,35)(H,36,37);4-16H,17-18H2,1-3H3,(H,32,34)(H,35,36);3-16H,17-18H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyFSBNCHDCQIGLNP-UHFFFAOYSA-N
XLogP37.13
TPSA505.63 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003014.68
LogP ≤ 537.13
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

4-chloro-5-methyl-N-(1-pyridin-3-ylethyl)-1H-indole-2-carboxamide;N-[(1,5-dimethylpyrrol-2-yl)methyl]-4,6-dimethyl-1H-indole-2-carboxamide;N-[1-(3-fluorophenyl)ethyl]-5-methyl-1H-indole-2-carboxamide;5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-1H-indole-2-carboxamide;4-methyl-1-(5-methyl-1H-indol-2-yl)-3-thiophen-2-ylpentan-1-one;N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1H-indole-2-carboxamide
CID 159169057
[(Z)-[3-[acetyl(acetyloxy)amino]-1-[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate;[(2E)-2-[11-(2-acetyloxyethyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-2-acetyloxyiminoethyl] prop-2-enoate;bis([(E)-[[11-(2-ethylhexyl)-5-(2-methylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] thiophene-2-carboxylate)
CID 172961364
9-benzyl-2-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-6-[3-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(3-methylthiophen-2-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]carbazole-4-carboxamide
CID 126654933
23-(Furan-2-ylmethyl)-17,20-dioxa-14,23,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione;23-(naphthalen-1-ylmethyl)-17,20-dioxa-14,23,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione;23-(pyridin-4-ylmethyl)-17,20-dioxa-14,23,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione;23-(thiophen-2-ylmethyl)-17,20-dioxa-14,23,26-triazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
CID 157253860
1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[5-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide;1-[[4-[2-(2,2-dimethylpropylsulfonyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 157776963
1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide;2-[4-[[5-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(3,4-dihydro-2H-chromen-3-ylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]-1-[[4-(2-sulfamoylphenyl)phenyl]methyl]indole-5-carboxamide;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157859004
2-[3-[2,3-Dioxo-3-(3-thiophen-3-ylanilino)propyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;2-[3-[3-[3-(furan-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;bis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[3-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;methane
CID 157896720
2-[6-(1,3-Benzoxazol-2-yl)-9-[3-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole;2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 158120919
2-[4-[[5-[[(1S)-1-[1-(benzylcarbamoyl)piperidin-4-yl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 158147095
17,26-Dimethyl-20,23-dioxa-4,14,17,26,29-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8,10,12,30,32,34-nonaene-3,5-dione;17,20-dimethyl-4,14,17,20,23-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8,10,12,24,26,28-nonaene-3,5-dione;23-(furan-2-ylmethyl)-17,20-dioxa-4,14,23,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione;23-(thiophen-2-ylmethyl)-17,20-dioxa-4,14,23,26-tetrazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8,10,12,27,29,31-nonaene-3,5-dione
CID 158241653
2-[3-[2,3-Dioxo-3-(3-thiophen-3-ylanilino)propyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;2-[3-[3-[3-(furan-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[3-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid
CID 158447707
CID 158623482
CID 158623482

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 158125111) is 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCC3CCCCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCCN3CCOCC3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(CN)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(N)c3)cc12.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccs3)cc12.Cc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)o1.
What is the InChIKey of 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is FSBNCHDCQIGLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O3.C32H29N3O3.C32H34N2O3.C31H33N3O4.C31H28N2O4.C30H26N2O3S/c1-21-22(2)36(20-23-10-12-26(13-11-23)28-8-3-4-9-29(28)33(38)39)31-15-14-27(17-30(21)31)32(37)35-19-25-7-5-6-24(16-25)18-34;1-20-21(2)35(19-22-10-12-24(13-11-22)27-8-3-4-9-28(27)32(37)38)30-15-14-25(17-29(20)30)31(36)34-18-23-6-5-7-26(33)16-23;1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23;1-21-22(2)34(20-23-7-9-24(10-8-23)26-5-3-4-6-27(26)31(36)37)29-12-11-25(19-28(21)29)30(35)32-13-14-33-15-17-38-18-16-33;1-19-8-14-25(37-19)17-32-30(34)24-13-15-29-28(16-24)20(2)21(3)33(29)18-22-9-11-23(12-10-22)26-6-4-5-7-27(26)31(35)36;1-19-20(2)32(18-21-9-11-22(12-10-21)25-7-3-4-8-26(25)30(34)35)28-14-13-23(16-27(19)28)29(33)31-17-24-6-5-15-36-24/h3-17H,18-20,34H2,1-2H3,(H,35,37)(H,38,39);3-17H,18-19,33H2,1-2H3,(H,34,36)(H,37,38);6-7,10-18,23H,3-5,8-9,19-20H2,1-2H3,(H,33,35)(H,36,37);3-12,19H,13-18,20H2,1-2H3,(H,32,35)(H,36,37);4-16H,17-18H2,1-3H3,(H,32,34)(H,35,36);3-16H,17-18H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 3014.68 g/mol, XLogP of 37.13, 44 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[3-(aminomethyl)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-[(3-aminophenyl)methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[5-(cyclohexylmethylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[(5-methylfuran-2-yl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(2-morpholin-4-ylethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 158125111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).